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Showing structure for T3D2229: 2,3,4,6,7,8-Hexachlorodibenzofuran
43495 -OEChem-03232318043D 21 23 0 0 0 0 0 0 0999 V2000 2.7648 -2.7998 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -2.7999 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 2.4947 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 2.4946 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 -0.5825 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 -0.5825 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.6590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.6785 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.6429 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.1123 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.1123 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 1.2371 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 1.2372 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.1169 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.1170 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 2.6957 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 2.6956 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43495 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000A9E700000001 > <PUBCHEM_MMFF94_ENERGY> 39.3423 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16249128387417452647 10608611 8 18410854364911904068 10616163 171 18412263964620431695 10967382 1 18410856563956024775 11471102 20 18411134770784298692 12107183 9 17906452125842886795 12390115 104 18200331943700958673 12500047 106 18411132507220495557 13140716 1 18335981973888259138 14178342 30 18337095865361869832 14866123 147 16830946019831192578 15042514 8 18265618865504876419 15196674 1 18410856559640244293 15442244 35 18267303131948707090 15536298 74 18413671335678002748 16945 1 18410575084663195846 17492 89 18410855434691615883 1813 80 17095809824108971878 18186145 218 17822291228149964823 200 152 18060135435860123081 20510252 161 18198346345263414697 20645477 56 18261393295926130069 20645477 70 18273500061366838966 21065198 57 18410575072020867640 21267235 1 18410582781244798151 21421861 104 17606956197083241770 21501502 16 18410571794718143174 221490 88 18337961176918837778 23366157 5 18113901537927515674 23402539 116 18342731932407539215 23557571 272 18272940418132001484 23558518 356 18114749355275234778 23559900 14 18270397175266103098 2748010 2 18410577283691628887 335352 9 18194401082810309943 34934 24 18410569569930430058 350125 39 18410295804441381065 3545911 37 18410576188474955270 4214541 1 18410856538286519233 474 4 17676774291888227764 5104073 3 18409449180466882481 543358 83 18339647720333794672 58051976 100 18411138030464250406 69090 78 18411697686583826807 7364860 26 18412826867908980606 77779 3 18410857659151586244 7832392 63 18410854343658431836 8809292 202 18334297612353611755 9709674 26 18412549786119798727 9981440 41 18264484173556756344 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 9.73 3 0.62 0 0.45 0 -1.7 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 832.83 > <PUBCHEM_SHAPE_VOLUME> 231.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2229: 2,3,4,6,7,8-Hexachlorodibenzofuran